GENERAL INFO
| Title: | /AB-DB Pseudomonic_acids - Pseudomonic acid B -1 Pseudomonic_acids - Pseudomonic acid B -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500486 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C26H43O10 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1768.94150292 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1768.9415029 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 33.9481 | -19.5059 | 3.1776 | 39.2816 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -489.0824 | -331.2442 | -227.1981 | 144.6332 | -56.7798 | 10.9900 |
Report data
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